Details of the Drug

General Information of Drug (ID: DMSO8IE)

Drug Name
A-841720
Synonyms
869802-58-4; A-841720; A 841720; UNII-U8C5C9D65S; U8C5C9D65S; CHEMBL386565; SCHEMBL8237949; GTPL3953; CTK5F7481; DTXSID10236030; MolPort-023-276-650; ZINC13676140; BDBM50177080; AKOS024457407; 3-(azepan-1-yl)-9-(dimethylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one; NCGC00371083-02; Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 9-(dimethylamino)-3-(hexahydro-1H-azepin-1-yl)-; RT-011135; KB-270514; A-440; B7258; 3-(azepan-1-yl)-9-(dimethylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21N5OS
IUPAC Name
5-(azepan-1-yl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Canonical SMILES
CN(C)C1=C2C3=C(C(=O)N(C=N3)N4CCCCCC4)SC2=NC=C1
InChI
InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKey
GYWGXEGOXODOQU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11559235
ChEBI ID
CHEMBL386565
CAS Number
869802-58-4
TTD ID
D06LYZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 1 (mGluR1) TTVBPDM GRM1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.31E-01 -0.05 -0.2
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.46E-02 0.11 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3953).
2 Comparison of the mGluR1 antagonist A-841720 in rat models of pain and cognition. Behav Pharmacol. 2007 Jul;18(4):273-81.